7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 193720
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12c(CN3C(C)CCCC3)c(ccc1c(=O)c(c(o2)C)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C24H27NO4/c1-15-6-4-5-13-25(15)14-20-21(26)12-11-19-23(27)22(16(2)29-24(19)20)17-7-9-18(28-3)10-8-17/h7-12,15,26H,4-6,13-14H2,1-3H3
• InChIKey: KDXRFPMCEZEUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164249630
• PubChem CID: 5907282

理论计算性质

• Acid pKa: 4.959276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8466482
• LogD (pH = 7.4): 2.9380045
• Log P: 2.9453979
• 摩尔折射率: 115.1069 cm^3
• 极化性: 43.914032 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds